5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one

C9H12F3N3O — CID 106549116

IUPAC5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
SMILESCc1cnn(CCNCC(F)(F)F)c(=O)c1
InChIInChI=1S/C9H12F3N3O/c1-7-4-8(16)15(14-5-7)3-2-13-6-9(10,11)12/h4-5,13H,2-3,6H2,1H3
InChIKeyACAKKFCTYJZYOO-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.70
Rot. Bonds4

About 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one

5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one (PubChem CID 106549116) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
PubChem CID106549116
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
SMILESCc1cnn(CCNCC(F)(F)F)c(=O)c1
InChIInChI=1S/C9H12F3N3O/c1-7-4-8(16)15(14-5-7)3-2-13-6-9(10,11)12/h4-5,13H,2-3,6H2,1H3
InChIKeyACAKKFCTYJZYOO-UHFFFAOYSA-N
XLogP0.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2,2-Trifluoroethylamino)ethyl]pyridazin-3-one
CID 62851211
2-(3-Amino-1,1,1-trifluoropropan-2-yl)-5-methylpyridazin-3-one
CID 106548281
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-methylpyridazin-3-one
CID 106548347
5-(Dimethylamino)-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
CID 114397459
2-(2,2-Difluoroethyl)-5-methylpyridazin-3-one
CID 130636814
2-(2-Aminoethyl)-5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
CID 164645064
5-(Aminomethyl)-2-ethylpyridazin-3(2H)-one
CID 21066412
2-(2,2-Difluoroethyl)-5-methylpyridazin-3-one;ethane
CID 169135440
2-(2-Aminoethyl)-5-methylpyridazin-3-one
CID 106548334
2-(3-Aminopropyl)-5-methylpyridazin-3-one
CID 106548358
2-(4-Aminobutyl)-5-methylpyridazin-3-one
CID 106548370
2-(2-Aminopropyl)-5-methylpyridazin-3-one
CID 106548500

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The IUPAC name of 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one (CID 106549116) is 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one is Cc1cnn(CCNCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The InChIKey is ACAKKFCTYJZYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-7-4-8(16)15(14-5-7)3-2-13-6-9(10,11)12/h4-5,13H,2-3,6H2,1H3.
What are the key properties of 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one has a molecular weight of 235.21 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 106549116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).